methyl 5-chloro-2-methyl-3-(oxan-4-ylmethylamino)benzoate

C15H20ClNO3 — CID 70873982

IUPACmethyl 5-chloro-2-methyl-3-(oxan-4-ylmethylamino)benzoate
SMILESCOC(=O)c1cc(Cl)cc(NCC2CCOCC2)c1C
InChIInChI=1S/C15H20ClNO3/c1-10-13(15(18)19-2)7-12(16)8-14(10)17-9-11-3-5-20-6-4-11/h7-8,11,17H,3-6,9H2,1-2H3
InChIKeyMFGDSVAADKXQOV-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.27
Rot. Bonds4

About methyl 5-chloro-2-methyl-3-(oxan-4-ylmethylamino)benzoate

methyl 5-chloro-2-methyl-3-(oxan-4-ylmethylamino)benzoate (PubChem CID 70873982) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is methyl 5-chloro-2-methyl-3-(oxan-4-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-methyl-3-(oxan-4-ylmethylamino)benzoate
PubChem CID70873982
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Namemethyl 5-chloro-2-methyl-3-(oxan-4-ylmethylamino)benzoate
SMILESCOC(=O)c1cc(Cl)cc(NCC2CCOCC2)c1C
InChIInChI=1S/C15H20ClNO3/c1-10-13(15(18)19-2)7-12(16)8-14(10)17-9-11-3-5-20-6-4-11/h7-8,11,17H,3-6,9H2,1-2H3
InChIKeyMFGDSVAADKXQOV-UHFFFAOYSA-N
XLogP3.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-methyl-3-(oxan-4-ylmethylamino)benzoate?
The IUPAC name of methyl 5-chloro-2-methyl-3-(oxan-4-ylmethylamino)benzoate (CID 70873982) is methyl 5-chloro-2-methyl-3-(oxan-4-ylmethylamino)benzoate.
What is the SMILES notation for methyl 5-chloro-2-methyl-3-(oxan-4-ylmethylamino)benzoate?
The canonical SMILES for methyl 5-chloro-2-methyl-3-(oxan-4-ylmethylamino)benzoate is COC(=O)c1cc(Cl)cc(NCC2CCOCC2)c1C.
What is the InChIKey of methyl 5-chloro-2-methyl-3-(oxan-4-ylmethylamino)benzoate?
The InChIKey is MFGDSVAADKXQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-10-13(15(18)19-2)7-12(16)8-14(10)17-9-11-3-5-20-6-4-11/h7-8,11,17H,3-6,9H2,1-2H3.
What are the key properties of methyl 5-chloro-2-methyl-3-(oxan-4-ylmethylamino)benzoate?
methyl 5-chloro-2-methyl-3-(oxan-4-ylmethylamino)benzoate has a molecular weight of 297.78 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-methyl-3-(oxan-4-ylmethylamino)benzoate is sourced from PubChem (CID 70873982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).